3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C29H42N2O4 — CID 70175375

About 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70175375) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70175375
• Molecular Formula: C29H42N2O4
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.31
• IUPAC Name: 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCC4CCCCC4)CC3CCC(=O)O)c2c1
• InChI: InChI=1S/C29H42N2O4/c1-35-24-9-10-27-26(19-24)25(13-16-30-27)28(32)11-7-22-15-18-31(20-23(22)8-12-29(33)34)17-14-21-5-3-2-4-6-21/h9-10,13,16,19,21-23,28,32H,2-8,11-12,14-15,17-18,20H2,1H3,(H,33,34)/t22?,23?,28-/m0/s1
• InChIKey: IQRVELZKFXBJRL-BSYJTBJZSA-N
• XLogP: 5.83
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70175375) is 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCC4CCCCC4)CC3CCC(=O)O)c2c1.

What is the InChIKey of 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is IQRVELZKFXBJRL-BSYJTBJZSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-35-24-9-10-27-26(19-24)25(13-16-30-27)28(32)11-7-22-15-18-31(20-23(22)8-12-29(33)34)17-14-21-5-3-2-4-6-21/h9-10,13,16,19,21-23,28,32H,2-8,11-12,14-15,17-18,20H2,1H3,(H,33,34)/t22?,23?,28-/m0/s1.

What are the key properties of 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 482.67 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-cyclohexylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70175375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).